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MMsINC code: MMs03042535

Type: Ionized
Formula: C₂₀H₂₁BrN₃O+

SMILES:

Brc1cc(-c2[nH]c3c(cc(cc3)C#N)c2CCCC[NH3+])c(OC)cc1

InChI:

InChI=1/C20H20BrN3O/c1-25-19-8-6-14(21)11-17(19)20-15(4-2-3-9-22)16-10-13(12-23)5-7-18(16)24-20/h5-8,10-11,24H,2-4,9,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0147 kcal/mol

Physical Properties
Molecular Weight: 399.312 g/mol	logS: -5.6672	SlogP: 4.04225	Reactive groups: 0

Topological Properties
Globularity: 0.247869	Sterimol/B1: 2.38573	Sterimol/B2: 2.529	Sterimol/B3: 8.76558
Sterimol/B4: 10.1096	Sterimol/L: 14.2633

Surface and Volume Properties
Accessible surface: 665.142	Positive charged surface: 416.773	Negative charged surface: 243.605	Volume: 357.875
Hydrophobic surface: 480.987	Hydrophilic surface: 184.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03042534
PUBCHEM-ZINC03688156